6-[3-[[3-(3-hydroxypropyl)phenyl]carbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide

C34H32N4O6S — CID 70668221

IUPAC6-[3-[[3-(3-hydroxypropyl)phenyl]carbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide
SMILESCOc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(S(=O)(=O)c4cccc(C(=O)Nc5cccc(CCCO)c5)c4)cc23)c1
InChIInChI=1S/C34H32N4O6S/c1-21-15-28(19-29-31(21)36-20-30(33(35)40)32(29)37-25-11-5-12-26(18-25)44-2)45(42,43)27-13-4-9-23(17-27)34(41)38-24-10-3-7-22(16-24)8-6-14-39/h3-5,7,9-13,15-20,39H,6,8,14H2,1-2H3,(H2,35,40)(H,36,37)(H,38,41)
InChIKeySNSPXQBXDWVFAG-UHFFFAOYSA-N
MW624.72 g/mol
LogP5.40
Rot. Bonds11

About 6-[3-[[3-(3-hydroxypropyl)phenyl]carbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide

6-[3-[[3-(3-hydroxypropyl)phenyl]carbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide (PubChem CID 70668221) has the molecular formula C34H32N4O6S and a molecular weight of 624.72 g/mol. Its IUPAC name is 6-[3-[[3-(3-hydroxypropyl)phenyl]carbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide.

Molecular Properties

Compound Name6-[3-[[3-(3-hydroxypropyl)phenyl]carbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide
PubChem CID70668221
Molecular FormulaC34H32N4O6S
Molecular Weight624.72 g/mol
Exact Mass624.20
IUPAC Name6-[3-[[3-(3-hydroxypropyl)phenyl]carbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide
SMILESCOc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(S(=O)(=O)c4cccc(C(=O)Nc5cccc(CCCO)c5)c4)cc23)c1
InChIInChI=1S/C34H32N4O6S/c1-21-15-28(19-29-31(21)36-20-30(33(35)40)32(29)37-25-11-5-12-26(18-25)44-2)45(42,43)27-13-4-9-23(17-27)34(41)38-24-10-3-7-22(16-24)8-6-14-39/h3-5,7,9-13,15-20,39H,6,8,14H2,1-2H3,(H2,35,40)(H,36,37)(H,38,41)
InChIKeySNSPXQBXDWVFAG-UHFFFAOYSA-N
XLogP5.40
TPSA160.71 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.72
LogP ≤ 55.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

6-[3-[[3-(5-hydroxypent-1-ynyl)phenyl]carbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide
CID 66988354
2-[4-[[3-[3-carbamoyl-4-(3-methoxyanilino)-8-methylquinolin-6-yl]sulfonylbenzoyl]amino]phenyl]ethylcarbamic acid
CID 66988320
4-(3-methoxyanilino)-8-methyl-6-[3-(methylcarbamoyl)phenyl]sulfonylquinoline-3-carboxamide
CID 91970465
6-[4-[4-(5-hydroxypentyl)phenyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide
CID 66988945
4-(3-methoxyanilino)-6-(4-methoxyphenyl)sulfonyl-8-methylquinoline-3-carboxamide
CID 11225327
6-[3-[[4-[4-(6-bromohexoxy)butyl]phenyl]-methylcarbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide
CID 66988130
6-[3-(dimethylcarbamoyl)phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide;2,2,2-trifluoroacetic acid
CID 71576691
4-(3-methoxyanilino)-8-methyl-6-[3-(piperazine-1-carbonyl)phenyl]sulfonylquinoline-3-carboxamide
CID 66988311
methyl 4-[4-[3-[[3-[2-[3-carbamoyl-4-(3-methoxyanilino)-8-methylquinolin-6-yl]ethyl]benzoyl]amino]phenyl]phenyl]butanoate
CID 163415556
6-[3-[[4-[3-[[(2R)-2-hydroxy-2-(6-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]propyl]phenyl]carbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide
CID 70668227
4-(3-methoxyanilino)-8-methyl-6-[3-[4-(6-oxohexyl)piperazine-1-carbonyl]phenyl]sulfonylquinoline-3-carboxamide
CID 86659096
6-[3-[[4-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenyl]carbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide
CID 66988325

Frequently Asked Questions

What is the IUPAC name of 6-[3-[[3-(3-hydroxypropyl)phenyl]carbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide?
The IUPAC name of 6-[3-[[3-(3-hydroxypropyl)phenyl]carbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide (CID 70668221) is 6-[3-[[3-(3-hydroxypropyl)phenyl]carbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide.
What is the SMILES notation for 6-[3-[[3-(3-hydroxypropyl)phenyl]carbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide?
The canonical SMILES for 6-[3-[[3-(3-hydroxypropyl)phenyl]carbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide is COc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(S(=O)(=O)c4cccc(C(=O)Nc5cccc(CCCO)c5)c4)cc23)c1.
What is the InChIKey of 6-[3-[[3-(3-hydroxypropyl)phenyl]carbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide?
The InChIKey is SNSPXQBXDWVFAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N4O6S/c1-21-15-28(19-29-31(21)36-20-30(33(35)40)32(29)37-25-11-5-12-26(18-25)44-2)45(42,43)27-13-4-9-23(17-27)34(41)38-24-10-3-7-22(16-24)8-6-14-39/h3-5,7,9-13,15-20,39H,6,8,14H2,1-2H3,(H2,35,40)(H,36,37)(H,38,41).
What are the key properties of 6-[3-[[3-(3-hydroxypropyl)phenyl]carbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide?
6-[3-[[3-(3-hydroxypropyl)phenyl]carbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide has a molecular weight of 624.72 g/mol, XLogP of 5.40, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[[3-(3-hydroxypropyl)phenyl]carbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide is sourced from PubChem (CID 70668221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).